[(3R)-3-methylhept-6-enyl] 2,2-dimethylpropanoate

C13H24O2 — CID 162420323

IUPAC[(3R)-3-methylhept-6-enyl] 2,2-dimethylpropanoate
SMILESC=CCC[C@@H](C)CCOC(=O)C(C)(C)C
InChIInChI=1S/C13H24O2/c1-6-7-8-11(2)9-10-15-12(14)13(3,4)5/h6,11H,1,7-10H2,2-5H3/t11-/m1/s1
InChIKeyNMVSPFJDGJMDGD-LLVKDONJSA-N
MW212.33 g/mol
LogP3.57
Rot. Bonds6

About [(3R)-3-methylhept-6-enyl] 2,2-dimethylpropanoate

[(3R)-3-methylhept-6-enyl] 2,2-dimethylpropanoate (PubChem CID 162420323) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is [(3R)-3-methylhept-6-enyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(3R)-3-methylhept-6-enyl] 2,2-dimethylpropanoate
PubChem CID162420323
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name[(3R)-3-methylhept-6-enyl] 2,2-dimethylpropanoate
SMILESC=CCC[C@@H](C)CCOC(=O)C(C)(C)C
InChIInChI=1S/C13H24O2/c1-6-7-8-11(2)9-10-15-12(14)13(3,4)5/h6,11H,1,7-10H2,2-5H3/t11-/m1/s1
InChIKeyNMVSPFJDGJMDGD-LLVKDONJSA-N
XLogP3.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-methylhept-6-enyl] 2,2-dimethylpropanoate?
The IUPAC name of [(3R)-3-methylhept-6-enyl] 2,2-dimethylpropanoate (CID 162420323) is [(3R)-3-methylhept-6-enyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(3R)-3-methylhept-6-enyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(3R)-3-methylhept-6-enyl] 2,2-dimethylpropanoate is C=CCC[C@@H](C)CCOC(=O)C(C)(C)C.
What is the InChIKey of [(3R)-3-methylhept-6-enyl] 2,2-dimethylpropanoate?
The InChIKey is NMVSPFJDGJMDGD-LLVKDONJSA-N. The full InChI is InChI=1S/C13H24O2/c1-6-7-8-11(2)9-10-15-12(14)13(3,4)5/h6,11H,1,7-10H2,2-5H3/t11-/m1/s1.
What are the key properties of [(3R)-3-methylhept-6-enyl] 2,2-dimethylpropanoate?
[(3R)-3-methylhept-6-enyl] 2,2-dimethylpropanoate has a molecular weight of 212.33 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-methylhept-6-enyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 162420323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).